3,4-DIHYDRO-2H-1,4-BENZOXAZINE-2-CARBONITRILE

The 2H-1, 4-Benzoxazine-2-carbonitrile, 3, 4-dihydro-, with the CAS registry number of 86267-86-9, is also known as 3, 4-Dihydro-2H-benzo[β][1, 4]oxazine-2-carbonitrile. It belongs to the product categories of Benzomorpholines & Benzothiomorpholines; Benzomorpholines & Benzothiomorpholines. This chemical's molecular formula is C₉H₈N₂O and molecular weight is 160.17. What's more, its IUPAC name is 3, 4-Dihydro-2H-1, 4-benzoxazine-2-carbonitrile.

Physical properties about 2H-1, 4-Benzoxazine-2-carbonitrile, 3, 4-dihydro- are: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.971; (4)ACD/LogD (pH 7.4): 1.972; (5)ACD/BCF (pH 5.5): 18.546; (6)ACD/BCF (pH 7.4): 18.555; (7)ACD/KOC (pH 5.5): 281.428; (8)ACD/KOC (pH 7.4): 281.563; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.05 Å²; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 43.905 cm³; (15)Molar Volume: 128.697 cm³; (16)Polarizability: 17.405×10^-24 cm³; (17)Surface Tension: 53.741 dyne/cm; (18)Density: 1.245 g/cm³; (19)Flash Point: 173.492 °C; (20)Melting Point: 63 °C; (21)Enthalpy of Vaporization: 60.93 kJ/mol; (22)Boiling Point: 363.257 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical is prepared by reaction of 2-Amino-phenol with 2-Chloro-acrylonitrile at heating. The reaction needs reagent K₂CO₃ and solvent Acetone. The reaction time is 9 hours. The yield is about 59%.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc2c(c1)NCC(O2)C#N
(2) InChI: InChI=1/C9H8N2O/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,11H,6H2
(3) InChIKey: YSTANLOUKDVPGJ-UHFFFAOYAO